THE INTERACTION OF ZINC OXIDE NANOCLUSTERS WITH ADENINE BASE: A THEORETICAL STUDY FOR ADENINE CHEMICAL SENSOR

Abstract

A theoretical study on the adsorption of adenine onto (ZnO)n clusters (n = 5, 6) has been performed using the hybrid density functional B3LYP in conjunction with the 6-311+G(d) and aug-cc-pVDZ-PP basis sets. Three equilibrium geometries of dimers were found based on the results of interactions between adenine and each (ZnO)n clusters (n = 5, 6) These complexes are stabilized by Zn-N bonds and N/C-H...O hydrogen bonds. In addition, bonding formation was characterized by natural bond orbital (NBO) and atoms in the molecule (AIM) theories at the same computational level. The potential application of this material as a sensor to detect adenine is also investigated. This study contributes to a deeper understanding of the structural shape, stability, and interaction characteristics of (ZnO)n clusters with the biomolecule base adenine, thereby paving the way for their promissing applications in the fields of biomedical nanotechnology